2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide

C13H14F3NO4S — CID 151165772

IUPAC2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
SMILESNC(=O)C1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCCCO1
InChIInChI=1S/C13H14F3NO4S/c14-13(15,16)9-4-3-5-10(8-9)22(19,20)12(11(17)18)6-1-2-7-21-12/h3-5,8H,1-2,6-7H2,(H2,17,18)
InChIKeyNBFFJLYCDQNMMY-UHFFFAOYSA-N
MW337.32 g/mol
LogP1.86
Rot. Bonds3

About 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide

2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide (PubChem CID 151165772) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
PubChem CID151165772
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
SMILESNC(=O)C1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCCCO1
InChIInChI=1S/C13H14F3NO4S/c14-13(15,16)9-4-3-5-10(8-9)22(19,20)12(11(17)18)6-1-2-7-21-12/h3-5,8H,1-2,6-7H2,(H2,17,18)
InChIKeyNBFFJLYCDQNMMY-UHFFFAOYSA-N
XLogP1.86
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide (CID 151165772) is 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide is NC(=O)C1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCCCO1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
The InChIKey is NBFFJLYCDQNMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c14-13(15,16)9-4-3-5-10(8-9)22(19,20)12(11(17)18)6-1-2-7-21-12/h3-5,8H,1-2,6-7H2,(H2,17,18).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide?
2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide has a molecular weight of 337.32 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide is sourced from PubChem (CID 151165772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).